4,4-Dimethyl-3-oxo-pentanal

Base Information

• Chemical Name: 4,4-Dimethyl-3-oxo-pentanal
• CAS No.: 23459-13-4
• Molecular Formula: C7H12 O2
• Molecular Weight: 128.171
• Hs Code.: 2914400090
• European Community (EC) Number: 245-672-8
• UNII: UN4GQ6Z6JL
• DSSTox Substance ID: DTXSID40178010
• Nikkaji Number: J228.969E
• Wikidata: Q83048348
• Mol file: 23459-13-4.mol

Synonyms:4,4-DIMETHYL-3-OXO-PENTANAL;23459-13-4;4,4-Dimethyl-3-oxopentanal;4,4-Dimethyl-3-oxovaleraldehyde;EINECS 245-672-8;UN4GQ6Z6JL;Pentanal, 4,4-dimethyl-3-oxo-;UNII-UN4GQ6Z6JL;3-Oxo-4,4-dimethylpentanal;SCHEMBL218237;DTXSID40178010;MFCD00042806;Valeraldehyde, 4,4-dimethyl-3-oxo-;AKOS009234517;BS-22083;FT-0709845;EN300-70189;F11777;A856608

Chemical Property of 4,4-Dimethyl-3-oxo-pentanal

Chemical Property:

• Vapor Pressure: 1.87mmHg at 25°C
• Boiling Point: 165.4°Cat760mmHg
• PKA: 6.03±0.23(Predicted)
• Flash Point: 55.5°C
• PSA: 34.14000
• Density: 0.924g/cm³
• LogP: 1.19060
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 128.083729621
• Heavy Atom Count: 9
• Complexity: 119

Purity/Quality:

97% ^*data from raw suppliers

4,4-Dimethyl-3-oxo-pentanal ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C(=O)CC=O

Technology Process of 4,4-Dimethyl-3-oxo-pentanal

There total 2 articles about 4,4-Dimethyl-3-oxo-pentanal which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 61.0%

3,3-dimethyl-butan-2-one (75-97-8) + isopentyl formate (110-45-2) → pivaloylacetaldehyde (23459-13-4)

Guidance literature:

With ethanol; sodium hydride; In tert-butyl methyl ether; at 20 ℃; for 1.66667h; Inert atmosphere; Reflux;

DOI:10.1002/hlca.201100375

Reference yield: 60.0%

3,3-dimethyl-butan-2-one (75-97-8) + formic acid ethyl ester (109-94-4) → pivaloylacetaldehyde (23459-13-4)

Guidance literature:

With sodium hydride; In diethyl ether; mineral oil; at 0 ℃; for 6h;

DOI:10.1002/anie.201501995

Reference yield: 56.0%

pivaloylacetaldehyde (23459-13-4) → 3-tert-butyl-1H-pyrazole (15802-80-9)

Guidance literature:

With ethanol; hydrazine hydrate; In methanol; tert-butyl methyl ether; at 50 - 80 ℃; for 2h; Inert atmosphere;

DOI:10.1002/hlca.201100375

upstream raw materials:

3,3-dimethyl-butan-2-one

formic acid ethyl ester

isopentyl formate

Downstream raw materials:

1,3,5-tripivaloylbenzene

4,4-Dimethyl-3-oxo-pentanal O-benzyl-oxime

(Z)-1-(Benzyl-hydroxy-amino)-4,4-dimethyl-pent-1-en-3-one

C₁₆H₂₁NO₃